H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan; Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam, Saudi Arabia.
Bioorg Chem. 2018 Dec;81:658-671. doi: 10.1016/j.bioorg.2018.09.030. Epub 2018 Sep 19.
Current study deals with the evaluation of indane-1,3-dione based compounds as new class of urease inhibitors. For that purpose, benzylidine indane-1,3-diones (1-30) were synthesized and fully characterized by different spectroscopic techniques including EI-MS, HREI-MS, H, and C NMR. All synthetic molecules 1-30 were evaluated for urease inhibitory activity and showed good to moderate inhibitory potential within the range of (IC = 11.60 ± 0.3-257.05 ± 0.7 µM) as compared to the standard acetohydroxamic acid (IC = 27.0 ± 0.5 µM). Compound 1 (IC = 11.60 ± 0.3 µM) was found to be most potent inhibitor amongst all derivatives. The key binding interactions of most active compounds within the enzyme pocket were evaluated through in silico studies.
本研究旨在评估基于茚满-1,3-二酮的化合物作为新型脲酶抑制剂。为此，合成了苄叉茚满-1,3-二酮（1-30），并通过不同的光谱技术（包括 EI-MS、HREI-MS、H 和 C NMR）对其进行了全面表征。所有合成的分子 1-30 均进行了脲酶抑制活性评估，与标准的乙酰氧肟酸（IC=27.0±0.5 µM）相比，它们具有良好到中等的抑制潜力（IC=11.60±0.3-257.05±0.7 µM）。在所有衍生物中，化合物 1（IC=11.60±0.3 µM）被发现是最有效的抑制剂。通过计算机模拟研究评估了最活性化合物在酶口袋中的关键结合相互作用。
